Molecule FYI-1006940

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A

Molecule Summary:

ID: FYI-1006940
Names:
InChIKey: JBZKUMYCNPNIJF-UHFFFAOYSA-N
SMILES: COC(C(C)=O)c1ccccc1

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006940 Edit

Molecule Structure InChIKey: JBZKUMYCNPNIJF-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(C(C)=O)c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1006940
FYIcenter.com

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.0428    3.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006940-3D
FYIcenter.com

 24 24  0     1  0  0  0  0  0999 V2000
    1.4300   -1.4317   -0.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737    0.3117    1.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -0.0869   -0.5632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5029   -0.0613   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.7571    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -1.0094    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    0.9108   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.9854    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.9348   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709    2.1791    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.0134    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -1.5054   -0.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    0.2797   -1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.7693    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.6554   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.7215    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3092    1.6918   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    2.1829   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.7381   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    2.6584    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072    0.0059    0.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.8973   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -2.5480   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -1.2356    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
$$$$

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2024-01-31, 992👍, 0💬